N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide

C21H22ClN3O5 — CID 46506231

IUPACN-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
SMILESCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3cccc(Cl)c3)c(=O)c2cc1OC
InChIInChI=1S/C21H22ClN3O5/c1-29-17-10-15-16(11-18(17)30-2)24-21(28)25(20(15)27)8-4-7-19(26)23-12-13-5-3-6-14(22)9-13/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyRQOXABFUKCXADU-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.46
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide

N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide (PubChem CID 46506231) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
PubChem CID46506231
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
SMILESCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3cccc(Cl)c3)c(=O)c2cc1OC
InChIInChI=1S/C21H22ClN3O5/c1-29-17-10-15-16(11-18(17)30-2)24-21(28)25(20(15)27)8-4-7-19(26)23-12-13-5-3-6-14(22)9-13/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyRQOXABFUKCXADU-UHFFFAOYSA-N
XLogP2.46
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281
N-butyl-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 22423308
3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 22423344
3-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 15993854
3-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 46506321
N-(3,4-dimethoxyphenyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4909918
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 39043523
N-(3-chloro-4-methoxyphenyl)-6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamide
CID 4905483
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamide
CID 4905587
methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091982
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 9209889
6,7-dimethoxy-3-propyl-1H-quinazoline-2,4-dione
CID 94075074

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide (CID 46506231) is N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide is COc1cc2[nH]c(=O)n(CCCC(=O)NCc3cccc(Cl)c3)c(=O)c2cc1OC.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide?
The InChIKey is RQOXABFUKCXADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-29-17-10-15-16(11-18(17)30-2)24-21(28)25(20(15)27)8-4-7-19(26)23-12-13-5-3-6-14(22)9-13/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide?
N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide has a molecular weight of 431.88 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 46506231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).